638 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 17 10 13 12 28 14 30 18 10 15 16 15 19 29 16 17 18 19 19 31 32 11 20 12 21 22 13 23 14 24 25 26 17 27 18 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 10 1 5 11 20 3 1 12 2 11 13 23 3 1 13 1 12 14 24 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 7.3435 6.0873 9.0681 4.269 6.0812 4.269 6.0812 3.403 2.5369 6.3919 5.8055 6.3947 7.3452 8.1552 5.135 6.6648 5.135 4.269 3.403 5.7794 5.3455 5.344 5.7825 7.8972 8.5028 7.71 7.2848 6.503 4.269 9.5703 2 2.5369 0.6702 2.9324 1.8482 -3.3924 -0.5877 -0.3925 -2.1972 -1.8924 -0.3925 0.3628 1.1728 1.9808 1.6702 2.2566 -0.8925 -1.3924 -1.8924 -2.3925 -0.8925 0.2669 1.5885 0.7588 2.0789 1.3877 2.77 2.688 -1.3924 3.3924 0.2275 2.2118 -0.7025 0.2275 8 8 8 8 8 8 8 8 3 3 3 8 8 5 5 6 6 7 7 8 8 10 12 13 15 17 15 16 15 19 16 17 18 19 5 2 14 17 18 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 417 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073B800000000000000000000000000000162400000200000000000000040018000001E0010080000081CE1960605B017CC1600A8010771740080802D1710A0015001A8544081580A40C8201E40800F0002C30060B030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-9-[4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3H-purin-6-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-9-[4-hydroxy-5-(hydroxymethyl)-2-oxolanyl]-3H-purin-6-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3<I>H</I>-purin-6-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-azanyl-9-[5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]-3H-purin-6-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-9-(4-hydroxy-5-methylol-tetrahydrofuran-2-yl)-3H-purin-6-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YKBGVTZYEHREMT-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -1.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 267.09675391 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C10H13N5O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 267.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(C(OC1N2C=NC3=C2NC(=NC3=O)N)CO)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(C(OC1N2C=NC3=C2NC(=NC3=O)N)CO)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 135 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 267.09675391 19 3 0 3 0 0 0 0 1 -1